6-[(3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol

C27H38O5 — CID 163031481

IUPAC6-[(3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol
SMILESCc1cc(O)c2c(c1O)CCC(CC1=CC3(C)CCCC3(C)C3(CC(O)C(C)(C)O3)O1)C2
InChIInChI=1S/C27H38O5/c1-16-11-21(28)20-13-17(7-8-19(20)23(16)30)12-18-14-25(4)9-6-10-26(25,5)27(31-18)15-22(29)24(2,3)32-27/h11,14,17,22,28-30H,6-10,12-13,15H2,1-5H3
InChIKeyKRXDCLBAAKMWPD-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.27
Rot. Bonds2

About 6-[(3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol

6-[(3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol (PubChem CID 163031481) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is 6-[(3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol.

Molecular Properties

Compound Name6-[(3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol
PubChem CID163031481
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name6-[(3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol
SMILESCc1cc(O)c2c(c1O)CCC(CC1=CC3(C)CCCC3(C)C3(CC(O)C(C)(C)O3)O1)C2
InChIInChI=1S/C27H38O5/c1-16-11-21(28)20-13-17(7-8-19(20)23(16)30)12-18-14-25(4)9-6-10-26(25,5)27(31-18)15-22(29)24(2,3)32-27/h11,14,17,22,28-30H,6-10,12-13,15H2,1-5H3
InChIKeyKRXDCLBAAKMWPD-UHFFFAOYSA-N
XLogP5.27
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol?
The IUPAC name of 6-[(3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol (CID 163031481) is 6-[(3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol.
What is the SMILES notation for 6-[(3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol?
The canonical SMILES for 6-[(3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol is Cc1cc(O)c2c(c1O)CCC(CC1=CC3(C)CCCC3(C)C3(CC(O)C(C)(C)O3)O1)C2.
What is the InChIKey of 6-[(3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol?
The InChIKey is KRXDCLBAAKMWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O5/c1-16-11-21(28)20-13-17(7-8-19(20)23(16)30)12-18-14-25(4)9-6-10-26(25,5)27(31-18)15-22(29)24(2,3)32-27/h11,14,17,22,28-30H,6-10,12-13,15H2,1-5H3.
What are the key properties of 6-[(3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol?
6-[(3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol has a molecular weight of 442.60 g/mol, XLogP of 5.27, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol is sourced from PubChem (CID 163031481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).